Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4114556
Preview
| Coordinates | 4114556.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H41 B3 O4 Ru2 |
|---|---|
| Calculated formula | C24 H41 B3 O4 Ru2 |
| SMILES | [Ru]1234567([c]8([c]4([c]3([c]2([c]18C)C)C)C)C)[H]1[Ru]23489%10([H][BH]1[C]7(C(=O)OC)=[C]5([BH]([H]68)[H]%10)B(O)O)[c]1([c]2([c]3([c]4([c]91C)C)C)C)C |
| Title of publication | Ruthenacarboranes from the Reaction of nido-1,2-(Cp*RuH)2B3H7with HC\τbCCO2Me, Cp* = η5-C5Me5. Hydrometalation, Alkyne Incorporation, and Functional Group Modification via Cooperative Metal-Boron Interactions within a Metallaborane Cluster Framework |
| Authors of publication | Hong Yan; Alicia M. Beatty; Thomas P. Fehlner |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 16367 - 16382 |
| a | 10.9258 ± 0.0007 Å |
| b | 16.0455 ± 0.0011 Å |
| c | 16.0955 ± 0.0011 Å |
| α | 89.775 ± 0.001° |
| β | 88.893 ± 0.001° |
| γ | 74.149 ± 0.001° |
| Cell volume | 2713.9 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0644 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.0949 |
| Weighted residual factors for all reflections included in the refinement | 0.1035 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4114556.cif |
| 178916 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/45. |
4114556.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114556.cif |
| 67884 | 2012-10-05 | cif/ Adding structures of 4114556 via cif-deposit CGI script. |
4114556.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.